1-(3-cyclopentylpropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C22H35IN4O — CID 111946802

IUPAC1-(3-cyclopentylpropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCC1CCCC1)NCc1ccccc1CN1CCCC1=O.I
InChIInChI=1S/C22H34N4O.HI/c1-23-22(24-14-6-10-18-8-2-3-9-18)25-16-19-11-4-5-12-20(19)17-26-15-7-13-21(26)27;/h4-5,11-12,18H,2-3,6-10,13-17H2,1H3,(H2,23,24,25);1H
InChIKeyVUSPSXSLGXMJKM-UHFFFAOYSA-N
MW498.45 g/mol
LogP4.06
Rot. Bonds8

About 1-(3-cyclopentylpropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-(3-cyclopentylpropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111946802) has the molecular formula C22H35IN4O and a molecular weight of 498.45 g/mol. Its IUPAC name is 1-(3-cyclopentylpropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclopentylpropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111946802
Molecular FormulaC22H35IN4O
Molecular Weight498.45 g/mol
Exact Mass498.19
IUPAC Name1-(3-cyclopentylpropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCC1CCCC1)NCc1ccccc1CN1CCCC1=O.I
InChIInChI=1S/C22H34N4O.HI/c1-23-22(24-14-6-10-18-8-2-3-9-18)25-16-19-11-4-5-12-20(19)17-26-15-7-13-21(26)27;/h4-5,11-12,18H,2-3,6-10,13-17H2,1H3,(H2,23,24,25);1H
InChIKeyVUSPSXSLGXMJKM-UHFFFAOYSA-N
XLogP4.06
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-butoxypropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111239961
1-[(2-ethylphenyl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111635783
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111405389
2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine
CID 111418029
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111643747
2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473541
1-benzyl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110952355
1,2-dimethyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110914901
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111647141
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111408411
1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111720444
2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine
CID 111124369

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentylpropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-cyclopentylpropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111946802) is 1-(3-cyclopentylpropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclopentylpropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclopentylpropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCC1CCCC1)NCc1ccccc1CN1CCCC1=O.I.
What is the InChIKey of 1-(3-cyclopentylpropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is VUSPSXSLGXMJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O.HI/c1-23-22(24-14-6-10-18-8-2-3-9-18)25-16-19-11-4-5-12-20(19)17-26-15-7-13-21(26)27;/h4-5,11-12,18H,2-3,6-10,13-17H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-(3-cyclopentylpropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-(3-cyclopentylpropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 498.45 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentylpropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111946802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).